N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

C15H12ClN7 — CID 24971379

IUPACN-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(-c2cc(Cl)ccc2Nc2ncnc3[nH]ccc23)n[nH]1
InChIInChI=1S/C15H12ClN7/c1-8-20-15(23-22-8)11-6-9(16)2-3-12(11)21-14-10-4-5-17-13(10)18-7-19-14/h2-7H,1H3,(H,20,22,23)(H2,17,18,19,21)
InChIKeyKCGZDMJBAZEEGK-UHFFFAOYSA-N
MW325.76 g/mol
LogP3.45
Rot. Bonds3

About N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine

N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 24971379) has the molecular formula C15H12ClN7 and a molecular weight of 325.76 g/mol. Its IUPAC name is N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID24971379
Molecular FormulaC15H12ClN7
Molecular Weight325.76 g/mol
Exact Mass325.08
IUPAC NameN-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(-c2cc(Cl)ccc2Nc2ncnc3[nH]ccc23)n[nH]1
InChIInChI=1S/C15H12ClN7/c1-8-20-15(23-22-8)11-6-9(16)2-3-12(11)21-14-10-4-5-17-13(10)18-7-19-14/h2-7H,1H3,(H,20,22,23)(H2,17,18,19,21)
InChIKeyKCGZDMJBAZEEGK-UHFFFAOYSA-N
XLogP3.45
TPSA95.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine (CID 24971379) is N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is Cc1nc(-c2cc(Cl)ccc2Nc2ncnc3[nH]ccc23)n[nH]1.
What is the InChIKey of N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KCGZDMJBAZEEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN7/c1-8-20-15(23-22-8)11-6-9(16)2-3-12(11)21-14-10-4-5-17-13(10)18-7-19-14/h2-7H,1H3,(H,20,22,23)(H2,17,18,19,21).
What are the key properties of N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine?
N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 325.76 g/mol, XLogP of 3.45, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 24971379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).